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OptaDOS is a code for calculating optical, core-level excitation spectra along with full, partial and joint electronic density of states (DOS). The code was developed by merging the LinDOS code of Andrew Morris and Chris Pickard at University College London with the optical properties code of Rebecca Nicholls and Jonathan Yates at Oxford University. OptaDOS is written in Fortran 95 and may be run in parallel using MPI. At present OptaDOS interfaces with CASTEP output files, although it is extendible to perform calculations on any set of band eigenvalues and their derivatives generated by any electronic structure code.

The code is freely available through the GPL licence with the request that the following citation (quoted in full) is required in any publication resulting from the use of OptaDOS:

Andrew J. Morris, R. J. Nicholls, C. J. Pickard and Jonathan R. Yates, The OptaDOS code, Comp. Phys. Comm. (2012).

R. J. Nicholls, A. J. Morris, C. J. Pickard and J. R. Yates, OptaDOS - a new tool for EELS calculations Accepted for publication in Journal of Physics: Conf. Sers.

Additionally when using the linear broadening:

C.J. Pickard and M.C. Payne, Phys. Rev. B, 59, 7, 4685 (1999)

C.J. Pickard and M.C. Payne, Phys. Rev. B, 62, 7, 4383 (2000)

Additionally when using the adaptive broadening:

J.Yates, X.Wang, D.Vanderbilt and I.Souza, Phys. Rev. B, 75, 195121 (2007)